1-nitrocyclohexa-3,5-diene-1,2-diol

C6H7NO4 — CID 19011773

IUPAC1-nitrocyclohexa-3,5-diene-1,2-diol
SMILESO=[N+]([O-])C1(O)C=CC=CC1O
InChIInChI=1S/C6H7NO4/c8-5-3-1-2-4-6(5,9)7(10)11/h1-5,8-9H
InChIKeyQWYZOSJILUGSEC-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.56
Rot. Bonds1

About 1-nitrocyclohexa-3,5-diene-1,2-diol

1-nitrocyclohexa-3,5-diene-1,2-diol (PubChem CID 19011773) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 1-nitrocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-nitrocyclohexa-3,5-diene-1,2-diol
PubChem CID19011773
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name1-nitrocyclohexa-3,5-diene-1,2-diol
SMILESO=[N+]([O-])C1(O)C=CC=CC1O
InChIInChI=1S/C6H7NO4/c8-5-3-1-2-4-6(5,9)7(10)11/h1-5,8-9H
InChIKeyQWYZOSJILUGSEC-UHFFFAOYSA-N
XLogP-0.56
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitrocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-nitrocyclohexa-3,5-diene-1,2-diol (CID 19011773) is 1-nitrocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-nitrocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-nitrocyclohexa-3,5-diene-1,2-diol is O=[N+]([O-])C1(O)C=CC=CC1O.
What is the InChIKey of 1-nitrocyclohexa-3,5-diene-1,2-diol?
The InChIKey is QWYZOSJILUGSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c8-5-3-1-2-4-6(5,9)7(10)11/h1-5,8-9H.
What are the key properties of 1-nitrocyclohexa-3,5-diene-1,2-diol?
1-nitrocyclohexa-3,5-diene-1,2-diol has a molecular weight of 157.12 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 19011773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).